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Updated: Jul 28, 2025

Research and Development of High-performance Explosives

Research and Development of High-performance Explosives

Published on: February 20, 2016

对DAF:ADNP共晶体的结构,电子特性,分子间相互作用和引爆性能进行理论研究

Li Tang¹, Weihua Zhu²

¹Institute for Computation in Molecular and Materials Science, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.

Journal of molecular modeling

|May 31, 2023

概括

一种新的共同晶体爆炸物,DAF:ADNP,由于 π-π 相互作用和键的增强稳定性,其灵敏性降低. 这些分子间力量是其形成的关键,并提高了能量材料的安全性.

科学领域:

材料科学材料科学材料科学
计算化学的计算化学
能量材料能量材料

背景情况:

爆炸物在各种领域至关重要,提供高能量和密度.
一种新型的共同晶体爆炸物,DAF:ADNP,表现出有希望的爆炸性能和降低的灵敏度.
了解结构属性关系对于设计更安全的能量材料至关重要.

研究的目的:

研究结构特征和分子间相互作用对DAF:ADNP共晶体性能的影响.
为了阐明DAF:ADNP联合晶体形成背后的驱动力.
为了将分子相互作用与共晶体的稳定性和灵敏性相关联.

主要方法:

密度函数理论 (DFT) 计算使用DFT-PBE-D方法与超软的伪电位.
分子动力学 (MD) 模拟用于射线分布函数分析.
使用CrystalExplorer和Multiwfn.使用Hirshfeld表面分析和减少密度梯度分析.

主要成果:

DAF:ADNP联合晶体形成是由强烈的内层H···N和H···O相互作用驱动的,与间层 π-π 堆叠相伴.
π-π相互作用和加强的键的存在显著提高了共同晶体的稳定性.
与纯晶体相比,DAF:ADNP联合晶体的爆炸性能略有下降,但灵敏度显著降低.

结论:

分子间相互作用,特别是结合和π-π堆叠,对于DAF:ADNP共晶体的稳定性和降低灵敏度至关重要.
由于其提高的灵敏度,DAF:ADNP联合晶体代表了在高能材料应用中更安全的替代方案.
计算方法为管理新能源材料特性的分子层次机制提供了宝贵的见解.

关键词:

在DAF:ADNP共晶体中.引爆性能引爆性能引爆性能电子属性电子属性分子间相互作用分子间相互作用结构结构是一个结构.

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